Li2CoO2
Li2CoO2 is a semiconducting layered lithium transition-metal oxide that is theoretically stable enough to be a target for laboratory synthesis.
About Li2CoO2
Li2CoO2 is a member of the layered lithium transition-metal oxide family, characterized by its semiconducting electronic nature. As a near-hull material, it is considered a promising candidate for experimental synthesis and further electrochemical investigation within the lithium-ion battery research landscape.
This compound represents an intriguing variation on the classic layered oxide structure, utilizing cobalt as the primary transition metal. Its structural flexibility and accessibility in computational databases make it a subject of interest for researchers seeking to optimize cathode architectures and ion transport properties.
Key Properties
Cross-validated computational properties for Li2CoO2, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li2CoO2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Li2CoO2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 2.52 | 0.0197 | -1.698 | — |
| P-3m1 (No. 164) | trigonal | 2.55 | 0.0270 | -5.907 | 3.94 |
| C2/m (No. 12) | monoclinic | 2.33 | 0.0408 | -5.893 | 3.92 |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0722 | -1.669 | — |
| Immm (No. 71) | orthorhombic | 0.88 | 0.1000 | -5.834 | 3.58 |
| Immm (No. 71) | orthorhombic | 0.00 | 0.1005 | -1.641 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.2026 | -1.538 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.2028 | -1.538 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.2292 | -1.512 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 3.92 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.10 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.11 |
Applications
Where Li2CoO2 is used.
Frequently Asked Questions
Common questions about Li2CoO2, answered from cross-validated data.
What is Li2CoO2?
Li2CoO2 is a semiconducting layered lithium transition-metal oxide that is theoretically stable enough to be a target for laboratory synthesis.
What is Li2CoO2 used for?
What is the band gap of Li2CoO2?
Is Li2CoO2 a metal, semiconductor, or insulator?
Is Li2CoO2 thermodynamically stable?
What is the crystal structure of Li2CoO2?
What is the density of Li2CoO2?
How many polymorphs of Li2CoO2 are known?
What elements does Li2CoO2 contain?
Where does the data for Li2CoO2 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
While LiCoO2 remains the industry standard for high-performance cathodes, Li2CoO2 offers a distinct stoichiometry that differentiates it from both the conventional layered oxides like LiNiO2 and the spinel structures such as LiMn2O4. Its near-hull stability suggests it may occupy a unique niche in the phase space of lithium-rich transition-metal oxides, providing a different energetic profile compared to more established siblings like LiAlO2 or LiMnO2.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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